EcoDrugPlus


Synonyms	Bi 639667
Status
Molecule Category	Free-form

Synonyms

Bi 639667

Status

Molecule Category

Free-form


InChI Key	PXQATVYJKMMHAU-UHFFFAOYSA-N
Smiles	CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1
InChI	InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29)

InChI Key

PXQATVYJKMMHAU-UHFFFAOYSA-N

Smiles

CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1

InChI

InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29)

Property Name	Value
Molecular Formula	C22H18FN5O3S
Molecular Weight	451.48
AlogP	2.78
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	106.84
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C22H18FN5O3S

Molecular Weight

451.48

AlogP

2.78

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

106.84

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

32.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor	-	1.8-2	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor

1.8-2

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	1.8-2	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

1.8-2

Resources	Reference
ChEMBL	CHEMBL4456123
SureChEMBL	SCHEMBL1670702

Resources

Reference

ChEMBL

CHEMBL4456123

SureChEMBL

SCHEMBL1670702

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BI 639667

Structure

Physicochemical Descriptors

Pharmacology

Cross References